• Polarizable Density Embedding for Large Biomolecular Systems 

      Reinholdt, Peter; Jørgensen, Frederik Kamper; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-09-29)
      We present an efficient and robust fragment-based quantum–classical embedding model capable of accurately capturing effects from complex environments such as proteins and nucleic acids. This is realized by combining the molecular fractionation with conjugate caps (MFCC) procedure with the polarizable density embedding (PDE) model at the level of Fock matrix construction. The PDE contributions to the ...